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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
URS URS 'N-PHENYLTHIOUREA ' non-polymer 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_URS
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
URS S1 S S1 0.000 0.000 0.000 0.000
URS C7 C C 0.000 -1.246 0.353 1.118
URS N2 N NH2 0.000 -0.942 0.629 2.401
URS H1N2 H H 0.000 -1.676 0.839 3.067
URS H2N2 H H 0.000 0.024 0.628 2.709
URS N1 N NH1 0.000 -2.532 0.356 0.714
URS H1N H H 0.000 -3.273 0.478 1.390
URS C3 C CR6 0.000 -2.840 0.191 -0.639
URS C2 C CR16 0.000 -3.905 -0.617 -1.017
URS H2 H H 0.000 -4.499 -1.119 -0.263
URS C4 C CR16 0.000 -2.087 0.838 -1.609
URS H4 H H 0.000 -1.262 1.476 -1.317
URS C5 C CR16 0.000 -2.389 0.667 -2.945
URS H5 H H 0.000 -1.794 1.163 -3.702
URS C6 C CR16 0.000 -3.450 -0.137 -3.318
URS H6 H H 0.000 -3.689 -0.264 -4.366
URS C1 C CR16 0.000 -4.207 -0.778 -2.355
URS H1 H H 0.000 -5.037 -1.408 -2.651
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
URS S1 n/a C7 START
URS C7 S1 N1 .
URS N2 C7 H2N2 .
URS H1N2 N2 . .
URS H2N2 N2 . .
URS N1 C7 C3 .
URS H1N N1 . .
URS C3 N1 C4 .
URS C2 C3 H2 .
URS H2 C2 . .
URS C4 C3 C5 .
URS H4 C4 . .
URS C5 C4 C6 .
URS H5 C5 . .
URS C6 C5 C1 .
URS H6 C6 . .
URS C1 C6 H1 .
URS H1 C1 . END
URS C1 C2 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
URS C3 N1 single 1.350 0.020
URS N1 C7 single 1.330 0.020
URS H1N N1 single 1.010 0.020
URS N2 C7 single 1.332 0.020
URS H2N2 N2 single 1.010 0.020
URS H1N2 N2 single 1.010 0.020
URS C1 C2 double 1.390 0.020
URS C1 C6 single 1.390 0.020
URS H1 C1 single 1.083 0.020
URS C2 C3 single 1.390 0.020
URS H2 C2 single 1.083 0.020
URS C4 C3 double 1.390 0.020
URS C5 C4 single 1.390 0.020
URS H4 C4 single 1.083 0.020
URS C6 C5 double 1.390 0.020
URS H5 C5 single 1.083 0.020
URS H6 C6 single 1.083 0.020
URS C7 S1 double 1.565 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
URS S1 C7 N2 120.000 3.000
URS S1 C7 N1 120.000 3.000
URS N2 C7 N1 120.000 3.000
URS C7 N2 H1N2 120.000 3.000
URS C7 N2 H2N2 120.000 3.000
URS H1N2 N2 H2N2 120.000 3.000
URS C7 N1 H1N 120.000 3.000
URS C7 N1 C3 120.000 3.000
URS H1N N1 C3 120.000 3.000
URS N1 C3 C2 120.000 3.000
URS N1 C3 C4 120.000 3.000
URS C2 C3 C4 120.000 3.000
URS C3 C2 H2 120.000 3.000
URS C3 C2 C1 120.000 3.000
URS H2 C2 C1 120.000 3.000
URS C3 C4 H4 120.000 3.000
URS C3 C4 C5 120.000 3.000
URS H4 C4 C5 120.000 3.000
URS C4 C5 H5 120.000 3.000
URS C4 C5 C6 120.000 3.000
URS H5 C5 C6 120.000 3.000
URS C5 C6 H6 120.000 3.000
URS C5 C6 C1 120.000 3.000
URS H6 C6 C1 120.000 3.000
URS C6 C1 H1 120.000 3.000
URS C6 C1 C2 120.000 3.000
URS H1 C1 C2 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
URS CONST_1 S1 C7 N2 H2N2 0.000 0.000 0
URS CONST_2 S1 C7 N1 C3 0.000 0.000 0
URS var_1 C7 N1 C3 C4 -41.840 20.000 1
URS CONST_3 N1 C3 C2 C1 180.000 0.000 0
URS CONST_4 N1 C3 C4 C5 180.000 0.000 0
URS CONST_5 C3 C4 C5 C6 0.000 0.000 0
URS CONST_6 C4 C5 C6 C1 0.000 0.000 0
URS CONST_7 C5 C6 C1 C2 0.000 0.000 0
URS CONST_8 C6 C1 C2 C3 0.000 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
URS plan-1 N1 0.020
URS plan-1 C3 0.020
URS plan-1 C7 0.020
URS plan-1 H1N 0.020
URS plan-2 N2 0.020
URS plan-2 C7 0.020
URS plan-2 H2N2 0.020
URS plan-2 H1N2 0.020
URS plan-3 C1 0.020
URS plan-3 C2 0.020
URS plan-3 C6 0.020
URS plan-3 H1 0.020
URS plan-3 C3 0.020
URS plan-3 C4 0.020
URS plan-3 C5 0.020
URS plan-3 H2 0.020
URS plan-3 N1 0.020
URS plan-3 H4 0.020
URS plan-3 H5 0.020
URS plan-3 H6 0.020
URS plan-3 H1N 0.020
URS plan-4 C7 0.020
URS plan-4 N1 0.020
URS plan-4 N2 0.020
URS plan-4 S1 0.020
URS plan-4 H1N 0.020
URS plan-4 H1N2 0.020
URS plan-4 H2N2 0.020
# ------------------------------------------------------
|
